Electrostatic potential, Coulomb

Keywords Atoms in molecules - Chemical bonding - Force fields - Intermolecular potential - Multipole moments - Quantum chemical topology - Electrostatic potential Coulomb interaction - Reduced density matrix - Polarisation - Quantum mechanics Convergence... 

Adsorption Forces. Coulomb s law allows calculations of the electrostatic potential resulting from a charge distribution, and of the potential energy of interaction between different charge distributions. Various elaborate computations are possible to calculate the potential energy of interaction between point charges, distributed charges, etc. See reference 2 for a detailed introduction. 

Under periodic boundary conditions, the electrostatic potential of a point r in the central cell, which does not coincide with any atomic position r , / = 1,. . . , A, is given by summing the direct Coulomb potential over all atoms and all their images ... 

Electrons do of course interact with each other through their mutual Coulomb electrostatic potential, so an alternative step to greater sophistication might be to allow electron repulsion into the free-electron model. We therefore start again from the free-electron model but allow for the Coulomb repulsion between the electrons. We don t worry about the fermion nature of electrons at this point. 

Here the nucleophilicity of the dienes was evaluated from the electrostatic potential the energy accounts only for Coulombic interactions, between a test electrophile (a proton) and the dienes. The electrophilicity of the dienophiles was evaluated from electrostatic potential between a test nucleophile (a hydride) and the dienophiles. They stated that, in the case of the reaction of 5-substituted cyclopentadienes, the approach of dienophile (an electrophile) will occur at the syn side of the substituents having lone pairs, and at the anti side of electropositive substituents. There are some... 

Madjet, M. E., E. Abdurahman, and T. Renger. 2006. Intermolecular Coulomb couplings from ab initio electrostatic potentials Application to optical transitions of strongly coupled pigments in photo synthetic antennae and reaction centers. J. Phys. Chem. B 110 17268-17281. 

The electrons and nuclei of an atom or molecule (or other system) are charged particles, and therefore create an electrical potential in the surrounding space. Because we normally treat the electrons as a continuous but static distribution of negative charge, with the nuclei forming a rigid framework, the resulting electrostatic potential V(r) is, by Coulombs law ... 

Starting from electrostatic potentials V (R) the electrostatic or coulomb energy of interaction between two particles AE con is obtained by Eq. (4). 

Because the Coulomb potential plays a central role in the model outlined above, it seems important to examine the full electrostatic potential experienced by an electron as it approaches the C-S bond region. In Fig. 10 we show the electrostatic potential for Me-S-Me molecule in the absence of any positive charges, with blue denoting attractive regions and red labeling repulsive regions. 

V (r) is the electrostatic potential that is created throughout the space of a system by its nuclei and electrons. It is given by equation 5, which is simply a form of Coulomb s Law ... 

An alternative view is provided by a pair of electrostatic potential maps. Electron-rich heteroatoms line up with the electron-poor (acidic) hydrogens. Attraction between the two bases may be thought of as due to favorable Coulombic interactions. 

The Hamiltonian of the Coulomb term involves electrostatic potential energy operator for the interaction of all electrons and nuclei of donors with those of acceptors. The electrostatic potential can be expanded into multipole terms of the type... 

The electron then would possess potential energy due to its position in the electrostatic field of the nucleus and kinetic energy by virtue of its motion. Its total energy would be the sum of these two energy terms. Designating the electrostatic potential by V, its value can be derived from Coulomb s Law... 

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